(2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide

C21H23F3N4O2 — CID 51945996

IUPAC(2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H23F3N4O2/c1-27-11-12-28(18(13-27)15-5-3-2-4-6-15)20(30)26-17-9-7-16(8-10-17)19(29)25-14-21(22,23)24/h2-10,18H,11-14H2,1H3,(H,25,29)(H,26,30)/t18-/m1/s1
InChIKeyPZVUDGXJTOANRM-GOSISDBHSA-N
MW420.44 g/mol
LogP3.50
Rot. Bonds4

About (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide

(2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide (PubChem CID 51945996) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide
PubChem CID51945996
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name(2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H23F3N4O2/c1-27-11-12-28(18(13-27)15-5-3-2-4-6-15)20(30)26-17-9-7-16(8-10-17)19(29)25-14-21(22,23)24/h2-10,18H,11-14H2,1H3,(H,25,29)(H,26,30)/t18-/m1/s1
InChIKeyPZVUDGXJTOANRM-GOSISDBHSA-N
XLogP3.50
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(4-methylphenyl)-2-phenylpiperazine-1-carboxamide
CID 24612409
4-methyl-2-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 42934686
(2R)-4-methyl-2-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 41484317
(2R)-4-methyl-N-(1-methyl-6-oxo-3-pyridinyl)-2-phenylpiperazine-1-carboxamide
CID 97314638
4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 37332906
4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 37332907
(2S)-N-[3-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 51952919
N-[(2R)-4-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 124816393
N-(4-tert-butylphenyl)-4-cyclopropyl-2-phenylpiperazine-1-carboxamide
CID 90566900
3-methyl-N-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 51251955
2-(2-fluorophenyl)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]ethanone
CID 38169510
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide (CID 51945996) is (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide is CN1CCN(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The InChIKey is PZVUDGXJTOANRM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-27-11-12-28(18(13-27)15-5-3-2-4-6-15)20(30)26-17-9-7-16(8-10-17)19(29)25-14-21(22,23)24/h2-10,18H,11-14H2,1H3,(H,25,29)(H,26,30)/t18-/m1/s1.
What are the key properties of (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide?
(2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 51945996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).